N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide

C16H22F4N2O3S — CID 119966039

IUPACN-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide
SMILESCN(C1CCNCC1)S(=O)(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C16H22F4N2O3S/c1-22(13-5-7-21-8-6-13)26(23,24)14-4-2-3-12(9-14)10-25-11-16(19,20)15(17)18/h2-4,9,13,15,21H,5-8,10-11H2,1H3
InChIKeyXIYGBJYQBQYPEI-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.48
Rot. Bonds8

About N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide

N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide (PubChem CID 119966039) has the molecular formula C16H22F4N2O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide
PubChem CID119966039
Molecular FormulaC16H22F4N2O3S
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC NameN-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide
SMILESCN(C1CCNCC1)S(=O)(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C16H22F4N2O3S/c1-22(13-5-7-21-8-6-13)26(23,24)14-4-2-3-12(9-14)10-25-11-16(19,20)15(17)18/h2-4,9,13,15,21H,5-8,10-11H2,1H3
InChIKeyXIYGBJYQBQYPEI-UHFFFAOYSA-N
XLogP2.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide?
The IUPAC name of N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide (CID 119966039) is N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide?
The canonical SMILES for N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide is CN(C1CCNCC1)S(=O)(=O)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide?
The InChIKey is XIYGBJYQBQYPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F4N2O3S/c1-22(13-5-7-21-8-6-13)26(23,24)14-4-2-3-12(9-14)10-25-11-16(19,20)15(17)18/h2-4,9,13,15,21H,5-8,10-11H2,1H3.
What are the key properties of N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide?
N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide has a molecular weight of 398.42 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-piperidin-4-yl-3-(2,2,3,3-tetrafluoropropoxymethyl)benzenesulfonamide is sourced from PubChem (CID 119966039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).